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Molecule
Phenoxathiin
CAS: 262-20-4 · C12H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 262-20-4
- Molecular Formula
- C12H8OS
- Molecular Mass
- 200.26 g/mol
Identifiers
CAS Registry Number
262-20-4
SMILES
c1ccc2c(c1)Oc1ccccc1S2
InChI Key
GJSGGHOYGKMUPT-UHFFFAOYSA-N
InChI
InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H
Names and Synonyms
- Phenoxathiin Synonym
- Phenoxathiin Synonym
- Dibenzothioxin Synonym
- Phenothioxin Synonym
- Phenoxthin Synonym
- Phenoxathiane Synonym
- NSC 464 Synonym
- RJC 03297 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.26 g/mol | CAS Common Chemistry |
| 200.262 g/mol | RDKit | |
| 200.255 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenoxathiin | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2SC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=GJSGGHOYGKMUPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57.5-58 °C | CAS Common Chemistry |
| Name | Phenoxathiin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.943500000000001 | RDKit |
| 3.9435 | RDKit | |
| Molar Refractivity | 57.081000000000024 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.029585876 g/mol | RDKit |
| Boiling Point | 120-121 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 200.26 g/mol. Edit any field — others recompute live.
